Information card for entry 1558269

Structure parameters

• Common name: (R)-1-Phenylethylammonium Hydrogen Maleate‒Water (1/0.25)
• Formula: C12 H14.5 N O4.25
• Calculated formula: C12 N O4.25
• SMILES: [NH3+][C@H](C)c1ccccc1.[O-]C(=O)/C=C\C(=O)O.O
• Title of publication: Crystal Structure at 110 K of (R)-1-Phenylethylammonium Hydrogen Maleate‒Water (1/0.25), and a Study of the Conformation of 1-Phenylethylammonium Ions
• Authors of publication: Larsen, Sine; Kozma, David; Acs, Maria
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 32 - 36
• a: 39.191 ± 0.004 Å
• b: 5.624 ± 0.002 Å
• c: 11.247 ± 0.002 Å
• α: 90°
• β: 95.75 ± 0.011°
• γ: 90°
• Cell volume: 2466.5 ± 1 ų
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No